2-[4-[5-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-3-propan-2-ylpyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfonate

C35H44N10O5S — CID 123861800

IUPAC2-[4-[5-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-3-propan-2-ylpyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfonate
SMILESCC(C)c1cc(NC(=O)NC2CCC(Oc3ccc4nnc(N5CCCCC5C)n4c3)c3ccccc32)n(-c2cnn(CCOS(C)(=O)=O)c2)n1
InChIInChI=1S/C35H44N10O5S/c1-23(2)30-19-33(45(41-30)25-20-36-42(21-25)17-18-49-51(4,47)48)38-34(46)37-29-13-14-31(28-11-6-5-10-27(28)29)50-26-12-15-32-39-40-35(44(32)22-26)43-16-8-7-9-24(43)3/h5-6,10-12,15,19-24,29,31H,7-9,13-14,16-18H2,1-4H3,(H2,37,38,46)
InChIKeyJGTSHVNAJORGDT-UHFFFAOYSA-N
MW716.87 g/mol
LogP5.37
Rot. Bonds11

About 2-[4-[5-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-3-propan-2-ylpyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfonate

2-[4-[5-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-3-propan-2-ylpyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfonate (PubChem CID 123861800) has the molecular formula C35H44N10O5S and a molecular weight of 716.87 g/mol. Its IUPAC name is 2-[4-[5-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-3-propan-2-ylpyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[4-[5-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-3-propan-2-ylpyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfonate
PubChem CID123861800
Molecular FormulaC35H44N10O5S
Molecular Weight716.87 g/mol
Exact Mass716.32
IUPAC Name2-[4-[5-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-3-propan-2-ylpyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfonate
SMILESCC(C)c1cc(NC(=O)NC2CCC(Oc3ccc4nnc(N5CCCCC5C)n4c3)c3ccccc32)n(-c2cnn(CCOS(C)(=O)=O)c2)n1
InChIInChI=1S/C35H44N10O5S/c1-23(2)30-19-33(45(41-30)25-20-36-42(21-25)17-18-49-51(4,47)48)38-34(46)37-29-13-14-31(28-11-6-5-10-27(28)29)50-26-12-15-32-39-40-35(44(32)22-26)43-16-8-7-9-24(43)3/h5-6,10-12,15,19-24,29,31H,7-9,13-14,16-18H2,1-4H3,(H2,37,38,46)
InChIKeyJGTSHVNAJORGDT-UHFFFAOYSA-N
XLogP5.37
TPSA162.80 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.87
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[4-[5-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-3-propan-2-ylpyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-3-propan-2-ylpyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfonate?
The IUPAC name of 2-[4-[5-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-3-propan-2-ylpyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfonate (CID 123861800) is 2-[4-[5-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-3-propan-2-ylpyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[4-[5-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-3-propan-2-ylpyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[4-[5-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-3-propan-2-ylpyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfonate is CC(C)c1cc(NC(=O)NC2CCC(Oc3ccc4nnc(N5CCCCC5C)n4c3)c3ccccc32)n(-c2cnn(CCOS(C)(=O)=O)c2)n1.
What is the InChIKey of 2-[4-[5-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-3-propan-2-ylpyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfonate?
The InChIKey is JGTSHVNAJORGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N10O5S/c1-23(2)30-19-33(45(41-30)25-20-36-42(21-25)17-18-49-51(4,47)48)38-34(46)37-29-13-14-31(28-11-6-5-10-27(28)29)50-26-12-15-32-39-40-35(44(32)22-26)43-16-8-7-9-24(43)3/h5-6,10-12,15,19-24,29,31H,7-9,13-14,16-18H2,1-4H3,(H2,37,38,46).
What are the key properties of 2-[4-[5-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-3-propan-2-ylpyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfonate?
2-[4-[5-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-3-propan-2-ylpyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfonate has a molecular weight of 716.87 g/mol, XLogP of 5.37, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-3-propan-2-ylpyrazol-1-yl]pyrazol-1-yl]ethyl methanesulfonate is sourced from PubChem (CID 123861800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).